ethyl 2-[[(4-butylbenzoyl)-cyclohexylamino]methyl]-1,3-thiazole-4-carboxylate

C24H32N2O3S — CID 5018167

IUPACethyl 2-[[(4-butylbenzoyl)-cyclohexylamino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCCCc1ccc(C(=O)N(Cc2nc(C(=O)OCC)cs2)C2CCCCC2)cc1
InChIInChI=1S/C24H32N2O3S/c1-3-5-9-18-12-14-19(15-13-18)23(27)26(20-10-7-6-8-11-20)16-22-25-21(17-30-22)24(28)29-4-2/h12-15,17,20H,3-11,16H2,1-2H3
InChIKeyUXVZKNVFZVAUPC-UHFFFAOYSA-N
MW428.60 g/mol
LogP5.64
Rot. Bonds9

About ethyl 2-[[(4-butylbenzoyl)-cyclohexylamino]methyl]-1,3-thiazole-4-carboxylate

ethyl 2-[[(4-butylbenzoyl)-cyclohexylamino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 5018167) has the molecular formula C24H32N2O3S and a molecular weight of 428.60 g/mol. Its IUPAC name is ethyl 2-[[(4-butylbenzoyl)-cyclohexylamino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(4-butylbenzoyl)-cyclohexylamino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID5018167
Molecular FormulaC24H32N2O3S
Molecular Weight428.60 g/mol
Exact Mass428.21
IUPAC Nameethyl 2-[[(4-butylbenzoyl)-cyclohexylamino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCCCc1ccc(C(=O)N(Cc2nc(C(=O)OCC)cs2)C2CCCCC2)cc1
InChIInChI=1S/C24H32N2O3S/c1-3-5-9-18-12-14-19(15-13-18)23(27)26(20-10-7-6-8-11-20)16-22-25-21(17-30-22)24(28)29-4-2/h12-15,17,20H,3-11,16H2,1-2H3
InChIKeyUXVZKNVFZVAUPC-UHFFFAOYSA-N
XLogP5.64
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.60
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[(4-tert-butylbenzoyl)-cyclohexylamino]methyl]-1,3-thiazole-4-carboxylate
CID 4024013
methyl 2-[[cyclopropyl-(4-pentylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3992564
ethyl 2-[[tert-butyl-(4-butylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 4222839
ethyl 2-[[cyclopropyl-(4-phenylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3933971
ethyl 2-[[cyclohexyl-(3-fluorobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 1196722
ethyl 2-[[tert-butyl-(4-hexylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3400603
ethyl 2-[[cyclohexyl(thiophene-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 1196655
ethyl 2-[[cyclohexyl-[(2R)-2-ethylhexanoyl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 7360649
ethyl 2-[[(4-hexylbenzoyl)-(2-methoxyethyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42663835
ethyl 2-[[cyclohexanecarbonyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42768170
methyl 2-[[tert-butyl-(4-butylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 3347913
ethyl 2-[[cyclohexyl(methylsulfonyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 42767655

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(4-butylbenzoyl)-cyclohexylamino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[(4-butylbenzoyl)-cyclohexylamino]methyl]-1,3-thiazole-4-carboxylate (CID 5018167) is ethyl 2-[[(4-butylbenzoyl)-cyclohexylamino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[(4-butylbenzoyl)-cyclohexylamino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[(4-butylbenzoyl)-cyclohexylamino]methyl]-1,3-thiazole-4-carboxylate is CCCCc1ccc(C(=O)N(Cc2nc(C(=O)OCC)cs2)C2CCCCC2)cc1.
What is the InChIKey of ethyl 2-[[(4-butylbenzoyl)-cyclohexylamino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is UXVZKNVFZVAUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3S/c1-3-5-9-18-12-14-19(15-13-18)23(27)26(20-10-7-6-8-11-20)16-22-25-21(17-30-22)24(28)29-4-2/h12-15,17,20H,3-11,16H2,1-2H3.
What are the key properties of ethyl 2-[[(4-butylbenzoyl)-cyclohexylamino]methyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[[(4-butylbenzoyl)-cyclohexylamino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 428.60 g/mol, XLogP of 5.64, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(4-butylbenzoyl)-cyclohexylamino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 5018167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).